Zeitschrift Fur Kristallographie-Crystalline Materials最新文献_第10页

Crystallographic complexity partition analysis 晶体复杂性分配分析

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-01-13 DOI: 10.1515/zkri-2021-2062

W. Hornfeck

引用次数: 2

Synthesis, crystal-structure refinement and properties of bastnaesite-type PrF[CO3], SmF[CO3] and EuF[CO3] 氟碳铈矿型PrF[CO3]、SmF[CO3]和EuF[CO3]的合成、晶体结构细化和性能研究

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-01-13 DOI: 10.1515/zkri-2021-2068

C. Buyer, Samira A. Schumacher, T. Schleid

{"title":"Synthesis, crystal-structure refinement and properties of bastnaesite-type PrF[CO3], SmF[CO3] and EuF[CO3]","authors":"C. Buyer, Samira A. Schumacher, T. Schleid","doi":"10.1515/zkri-2021-2068","DOIUrl":"https://doi.org/10.1515/zkri-2021-2068","url":null,"abstract":"Abstract By adding a hot aqueous solution containing KF and K2[CO3] to another hot aquatic brine of Pr[NO3]3 ⋅ 5 H2O, Sm[NO3]3 ⋅ 5 H2O or Eu[NO3]3 ⋅ 5 H2O with a 1.3 times excess of the anion-providing solution, amorphous water-insoluble powders of PrF[CO3], SmF[CO3] and EuF[CO3] can be obtained. Through hydrothermal treatment at 210 °C for five days crystalline powders could be synthesized and their crystal structure was refined with Rietveld methods based on PXRD data. The named compounds crystallize in the bastnaesite-type structure with a = 710.912(12) pm, c = 976.811(6) pm for the praseodymium, a = 704.77(2) pm, c = 971.83(4) pm for the samarium and a = 700.734(6) pm, c = 969.066(8) pm for the europium compound, all hexagonal with Z = 6. Upon heating them, the compounds lose CO2 and fluoride oxides REFO emerge. Thermogravimetric experiments with crystalline samples show thermal stability up to 420 °C for PrF[CO3], 400 °C for SmF[CO3] and 340 °C for EuF[CO3], but decomposition below 200 °C for the amorphous ones. Infrared spectroscopy confirms only marginal portions of [OH]− instead of F− anions in all cases. The RE 3+ cations are coordinated by 9 + 2 anions at distances between 236 and 254 pm plus 326 pm to F− anions and oxygen atoms bonded to carbon as oxocarbonate anions [CO3]2−. Triggered by ultraviolet radiation, the bulk sample of EuF[CO3] shows a poor red luminescence.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"117 - 125"},"PeriodicalIF":1.2,"publicationDate":"2022-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47686870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Occupancy disorder in the magnetic topological insulator candidate Mn1−x Sb2+x Te4 磁性拓扑绝缘体候选材料Mn1−x Sb2+x Te4的占位紊乱

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-12-28 DOI: 10.1515/zkri-2021-2057

L. Folkers, L. Corredor, Fabian Lukas, Manaswini Sahoo, A. Wolter, A. Isaeva

{"title":"Occupancy disorder in the magnetic topological insulator candidate Mn1−x Sb2+x Te4","authors":"L. Folkers, L. Corredor, Fabian Lukas, Manaswini Sahoo, A. Wolter, A. Isaeva","doi":"10.1515/zkri-2021-2057","DOIUrl":"https://doi.org/10.1515/zkri-2021-2057","url":null,"abstract":"Abstract MnSb2Te4 is a candidate magnetic topological insulator exhibiting more pronounced cation intermixing than its predecessor MnBi2Te4. Investigating the cation intermixing and its possible implications on the magnetic order in MnSb2Te4 are currently hot topics in research on quantum materials for spintronics and energy-saving applications. Two single-crystal X-ray diffraction measurements of Mn1−x Sb2+x Te4 (x = 0.06 and x = −0.1) are presented alongside a detailed discussion of its crystal structure with a spotlight on the apparent occupancy disorder between the two cations. This disorder has been noted by other groups as well, yet never been analyzed in-depth with single-crystal X-ray diffraction. The latter is the tool of choice to receive a meaningful quantification of antisite disorder. Between the two synthesis procedures we find subtle differences in phases and/or alternation of the cation content which has implications on the magnetic order, as illustrated by bulk magnetometry. Understanding and assessing this disorder in magnetic topological insulators of the MnX2Te4 (X = Bi, Sb) type is crucial to gauge their applicability for modern spintronics. Furthermore, it opens new ways to tune the “chemical composition – physical property” relationship in these compounds, creating an alluring aspect also for fundamental science.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"396 2","pages":"101 - 108"},"PeriodicalIF":1.2,"publicationDate":"2021-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41284015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Structural study of anhydrous and hydrated 5-fluorouracil co-crystals with nicotinamide and isonicotinamide 无水和水合5-氟尿嘧啶与烟酰胺和异烟酰胺共晶体的结构研究

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-12-28 DOI: 10.1515/zkri-2021-2052

T. Heinen, Sandra Hoelscher, V. Vasylyeva

引用次数: 2

The orthorhombic-to-monoclinic phase transition in NbCrP – Peierls distortion of the chromium chain 铬链NbCrP - Peierls畸变的正交向单斜相变

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-12-02 DOI: 10.1515/zkri-2021-2058

C. Paulsen, Jutta Kösters, S. Seidel, Yoshiki Kuwata, H. Kotegawa, H. Tou, H. Sugawara, H. Harima, R. Pöttgen

{"title":"The orthorhombic-to-monoclinic phase transition in NbCrP – Peierls distortion of the chromium chain","authors":"C. Paulsen, Jutta Kösters, S. Seidel, Yoshiki Kuwata, H. Kotegawa, H. Tou, H. Sugawara, H. Harima, R. Pöttgen","doi":"10.1515/zkri-2021-2058","DOIUrl":"https://doi.org/10.1515/zkri-2021-2058","url":null,"abstract":"Abstract The equiatomic metal-rich phosphide NbCrP shows a structural phase transition around 125 K. The structures of the high- and low-temperature modifications were refined from single crystal X-ray diffractometer data of an un-twinned crystal: TiNiSi type, Pnma, a = 619.80(2), b = 353.74(4), c = 735.24(6) pm, wR = 0.0706, 288 F 2 values, 20 variables at 240 K and P121/c1, a = 630.59(3), b = 739.64(4), c = 933.09(5) pm, β = 132.491(6)°, wR = 0.0531, 1007 F 2 values, 57 variables at 90 K. The structural phase transition is of a classical Peierls type. The equidistant chromium chain in HT-NbCrP (353.7 pm Cr–Cr) splits pairwise into shorter (315.2 pm) and longer (373.2 pm) Cr–Cr distances. This goes along with a strengthening of Cr–P bonding. The superstructure formation is discussed on the basis of a group–subgroup scheme. Electronic structure calculations show a lifting of band degeneracy. Protection of the non-symmorphic symmetry of space group Pnma is crucial for the phase transition. The estimated charge modulation is consistent with the interpretation as Peierls transition.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"27 - 37"},"PeriodicalIF":1.2,"publicationDate":"2021-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45338377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Synthesis and coordination to the coinage metals of a trimethylpyrazolyl substituted 3-arylacetylacetone 三甲基吡唑取代3-芳基乙酰丙酮的合成及配位

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-11-29 DOI: 10.1515/zkri-2021-2059

Steven van Terwingen, N. Nachtigall, U. Englert

引用次数: 1

„Einführung in die Kristallographie “ 20. Auflage 引进水晶学发行量

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-11-22 DOI: 10.1515/zkri-2021-2064

Jonathan Buhl

引用次数: 0

Simultaneous neutron powder diffraction and Raman spectroscopy – an approach of combining two complementary techniques 同时进行中子粉末衍射和拉曼光谱——一种结合两种互补技术的方法

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-11-22 DOI: 10.1515/zkri-2021-2051

R. Finger, T. Hansen, H. Kohlmann

引用次数: 0

Sc3Ir4Si13+x and Sc4Ir7Ge6 – the perovskite-related crystal structures Sc3Ir4Si13+x和Sc4Ir7Ge6 -钙钛矿相关晶体结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-11-15 DOI: 10.1515/zkri-2021-2055

V. Levytskyi, J. Wagler, C. Hennig, M. Feig, T. Weigel, A. Leithe-Jasper, D. Meyer, R. Gumeniuk

引用次数: 1

Synthesis and structural study of five new phosphoric triamides: interplay between classical and non-classical intermolecular interactions 五种新型磷酸三酰胺的合成与结构研究：经典与非经典分子间相互作用

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2021-11-04 DOI: 10.1515/zkri-2021-2050

Bahar Bakhshipour, A. Tarahhomi, A. van der Lee

{"title":"Synthesis and structural study of five new phosphoric triamides: interplay between classical and non-classical intermolecular interactions","authors":"Bahar Bakhshipour, A. Tarahhomi, A. van der Lee","doi":"10.1515/zkri-2021-2050","DOIUrl":"https://doi.org/10.1515/zkri-2021-2050","url":null,"abstract":"Abstract Phosphoric triamides are attractive to investigate because of their extensive applications in various fields, especially in medicine. Five new phosphoric triamides with the main parts [N]P(O)[NH]2 and [C(O)NH]P(O)[N]2 have been structurally analyzed by single crystal MoKα/synchrotron-based X-ray diffraction and characterized by spectroscopic methods (FT-IR and 1H, 13C, 31P NMR). Compounds crystallize in orthorhombic (1 with space group Pnma) and monoclinic (2 (P21/a), 3 (C2/c), 4 (P21/n) and 5 (P21/c)) crystal systems. The asymmetric unit of all structures consists of one phosphoric triamide molecule, except for 1 with one half of molecule. X-ray crystallography data reveal that the molecular architectures constructed by classical N—H … O hydrogen bonds are as 1D linear (building the R21(6)${R}_{2}^{1}(6)$, C(4) and R22(10)/R21(6)${R}_{2}^{2}(10)/{R}_{2}^{1}(6)$ motifs, respectively, for 1–3) or dimeric (the R22(8)${R}_{2}^{2}(8)$ ring motif for 4 and 5). A detailed investigation of the intermolecular interactions using Hirshfeld surface (HS) analysis illustrates that the H … H, O … H/H … O and C … H/H … C contacts for all compounds, and Cl … H/H … Cl and F … H/H … F contacts for 3–5, are the most significant contributors to the crystal packing. Moreover, based on the calculated enrichment ratios (E), the O … H/H … O contacts including the classical N—H … O hydrogen bonds for all structures are considered as favoured contacts.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2021-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48724161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2